Geometry & MOs

Info

ID:	381852
PubChem CID:	134972702
Reduced:	SN3O8C25H27 (1)
Stoich.:	AB3C8D25E27 (1)
Weight, g/mol:	237.045964
ΔH_f, kcal/mol:	-295.93
Dipole, Da:	5.7
IP(EA), eV:	-9.36(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-oxo-2,3,4,6-tetrahydro-1,6-benzothiazocine-3-carboxylic acid

Drug info:

PubChemData

Smile

CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2

DOS

IR

Vibrations